methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate

C37H59N3O8 — CID 157285755

About methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate

methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate (PubChem CID 157285755) has the molecular formula C37H59N3O8 and a molecular weight of 673.89 g/mol. Its IUPAC name is methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate
• PubChem CID: 157285755
• Molecular Formula: C37H59N3O8
• Molecular Weight: 673.89 g/mol
• Exact Mass: 673.43
• IUPAC Name: methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate
• SMILES: CCC[C@H](CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)OC)C(C)(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C37H59N3O8/c1-10-12-23(31(44)29(43)17-22-15-16-22)18-28(42)30-25-14-11-13-24(25)20-40(30)34(46)32(37(6,7)8)39-33(45)26(36(3,4)5)19-27(41)21(2)38-35(47)48-9/h21-26,30,32H,10-20H2,1-9H3,(H,38,47)(H,39,45)/t21-,23+,24-,25-,26+,30?,32+/m0/s1
• InChIKey: XPMSZWGSBILYBU-XMXZMYGISA-N
• XLogP: 4.82
• TPSA: 156.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.89
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate (CID 157285755) is methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate is CCC[C@H](CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)OC)C(C)(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The InChIKey is XPMSZWGSBILYBU-XMXZMYGISA-N. The full InChI is InChI=1S/C37H59N3O8/c1-10-12-23(31(44)29(43)17-22-15-16-22)18-28(42)30-25-14-11-13-24(25)20-40(30)34(46)32(37(6,7)8)39-33(45)26(36(3,4)5)19-27(41)21(2)38-35(47)48-9/h21-26,30,32H,10-20H2,1-9H3,(H,38,47)(H,39,45)/t21-,23+,24-,25-,26+,30?,32+/m0/s1.

What are the key properties of methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate?

methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate has a molecular weight of 673.89 g/mol, XLogP of 4.82, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,5S)-5-[[(2S)-1-[(3aS,6aR)-3-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 157285755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).